ethyl (4E,12E)-tricosa-4,12-dien-8-ynoate

C25H42O2 — CID 101090425

IUPACethyl (4E,12E)-tricosa-4,12-dien-8-ynoate
SMILESCCCCCCCCCC/C=C/CCC#CCC/C=C/CCC(=O)OCC
InChIInChI=1S/C25H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-4-2/h13-14,21-22H,3-12,15-16,19-20,23-24H2,1-2H3/b14-13+,22-21+
InChIKeyBUGDRPYZIOUTED-YTHQKGAESA-N
MW374.61 g/mol
LogP7.54
Rot. Bonds17

About ethyl (4E,12E)-tricosa-4,12-dien-8-ynoate

ethyl (4E,12E)-tricosa-4,12-dien-8-ynoate (PubChem CID 101090425) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is ethyl (4E,12E)-tricosa-4,12-dien-8-ynoate.

Molecular Properties

Compound Nameethyl (4E,12E)-tricosa-4,12-dien-8-ynoate
PubChem CID101090425
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Nameethyl (4E,12E)-tricosa-4,12-dien-8-ynoate
SMILESCCCCCCCCCC/C=C/CCC#CCC/C=C/CCC(=O)OCC
InChIInChI=1S/C25H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-4-2/h13-14,21-22H,3-12,15-16,19-20,23-24H2,1-2H3/b14-13+,22-21+
InChIKeyBUGDRPYZIOUTED-YTHQKGAESA-N
XLogP7.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4E,12E)-tricosa-4,12-dien-8-ynoate?
The IUPAC name of ethyl (4E,12E)-tricosa-4,12-dien-8-ynoate (CID 101090425) is ethyl (4E,12E)-tricosa-4,12-dien-8-ynoate.
What is the SMILES notation for ethyl (4E,12E)-tricosa-4,12-dien-8-ynoate?
The canonical SMILES for ethyl (4E,12E)-tricosa-4,12-dien-8-ynoate is CCCCCCCCCC/C=C/CCC#CCC/C=C/CCC(=O)OCC.
What is the InChIKey of ethyl (4E,12E)-tricosa-4,12-dien-8-ynoate?
The InChIKey is BUGDRPYZIOUTED-YTHQKGAESA-N. The full InChI is InChI=1S/C25H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-4-2/h13-14,21-22H,3-12,15-16,19-20,23-24H2,1-2H3/b14-13+,22-21+.
What are the key properties of ethyl (4E,12E)-tricosa-4,12-dien-8-ynoate?
ethyl (4E,12E)-tricosa-4,12-dien-8-ynoate has a molecular weight of 374.61 g/mol, XLogP of 7.54, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,12E)-tricosa-4,12-dien-8-ynoate is sourced from PubChem (CID 101090425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).